Metabolite 4-Chlorobenzenesulfonylurea

Name

4-Chlorobenzenesulfonylurea

Description

Not Available

Structure

Similar Structures

Synonyms

N-Carbamoyl-4-chlorobenzenesulfonamide / p-Chlorobenzene sulfonylurea

UNII

Not Available

CAS number

22663-37-2

Weight

Average: 234.66
Monoisotopic: 233.986590497

Chemical Formula

C₇H₇ClN₂O₃S

InChI Key

AZEPYUPSYWCRBG-UHFFFAOYSA-N

InChI

InChI=1S/C7H7ClN2O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,(H3,9,10,11)

IUPAC Name

(4-chlorobenzenesulfonyl)urea

SMILES

NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00dl-5910000000-5741dd5f42e9b92bc9c3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-3c35d74df4878409df3a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2900000000-92bb9fb50809df1b4a86
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-7a38b843cedf17e494cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-6325ed132004f466fec0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0229-6900000000-697d0ed796ccf436716e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-9000000000-fbc45245e5ab1524211f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.0337612	predicted	DarkChem Lite v0.1.0
[M-H]-	143.33401	predicted	DeepCCS 1.0 (2019)
[M+H]+	147.8080612	predicted	DarkChem Lite v0.1.0
[M+H]+	145.72961	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.1692612	predicted	DarkChem Lite v0.1.0
[M+Na]+	151.64217	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties